A network flow approach to a common generalization of Clar and Fries numbers

Clar number and Fries number are two thoroughly investigated parameters of plane graphs emerging from mathematical chemistry to measure stability of organic molecules. We consider first a common generalization of these two concepts for bipartite plane graphs, and then extend it to a framework on general (not necessarily planar) directed graphs. The corresponding optimization problem can be transformed into a maximum weight feasible tension problem which is the linear programming dual of a minimum cost network flow (or circulation) problem. Therefore the approach gives rise to a min-max theorem and to a strongly polynomial algorithm that relies exclusively on standard network flow subroutines. In particular, we give the first network flow based algorithm for an optimal Fries structure and its variants

Tight upper bound on the maximum anti-forcing numbers of graphs

Let $G$ be a simple graph with a perfect matching. Deng and Zhang showed that the maximum anti-forcing number of $G$ is no more than the cyclomatic number. In this paper, we get a novel upper bound on the maximum anti-forcing number of $G$ and investigate the extremal graphs. If $G$ has a perfect matching $M$ whose anti-forcing number attains this upper bound, then we say $G$ is an extremal graph and $M$ is a nice perfect matching. We obtain an equivalent condition for the nice perfect matchings of $G$ and establish a one-to-one correspondence between the nice perfect matchings and the edge-involutions of $G$, which are the automorphisms $\alpha$ of order two such that $v$ and $\alpha(v)$ are adjacent for every vertex $v$. We demonstrate that all extremal graphs can be constructed from $K_2$ by implementing two expansion operations, and $G$ is extremal if and only if one factor in a Cartesian decomposition of $G$ is extremal. As examples, we have that all perfect matchings of the complete graph $K_{2n}$ and the complete bipartite graph $K_{n, n}$ are nice. Also we show that the hypercube $Q_n$, the folded hypercube $FQ_n$ ($n\geq4$) and the enhanced hypercube $Q_{n, k}$ ($0\leq k\leq n-4$) have exactly $n$, $n+1$ and $n+1$ nice perfect matchings respectively.Comment: 15 pages, 7 figure

Fullerenes with the maximum Clar number

The Clar number of a fullerene is the maximum number of independent resonant hexagons in the fullerene. It is known that the Clar number of a fullerene with n vertices is bounded above by [n/6]-2. We find that there are no fullerenes whose order n is congruent to 2 modulo 6 attaining this bound. In other words, the Clar number for a fullerene whose order n is congruent to 2 modulo 6 is bounded above by [n/6]-3. Moreover, we show that two experimentally produced fullerenes C80:1 (D5d) and C80:2 (D2) attain this bound. Finally, we present a graph-theoretical characterization for fullerenes, whose order n is congruent to 2 (respectively, 4) modulo 6, achieving the maximum Clar number [n/6]-3 (respectively, [n/6]-2)

Two essays in computational optimization: computing the clar number in fullerene graphs and distributing the errors in iterative interior point methods

Fullerene are cage-like hollow carbon molecules graph of pseudospherical sym- metry consisting of only pentagons and hexagons faces. It has been the object of interest for chemists and mathematicians due to its widespread application in various fields, namely including electronic and optic engineering, medical sci- ence and biotechnology. A Fullerene molecular, Γ n of n atoms has a multiplicity of isomers which increases as N iso ∼ O(n 9 ). For instance, Γ 180 has 79,538,751 isomers. The Fries and Clar numbers are stability predictors of a Fullerene molecule. These number can be computed by solving a (possibly N P -hard) combinatorial optimization problem. We propose several ILP formulation of such a problem each yielding a solution algorithm that provides the exact value of the Fries and Clar numbers. We compare the performances of the algorithm derived from the proposed ILP formulations. One of this algorithm is used to find the Clar isomers, i.e., those for which the Clar number is maximum among all isomers having a given size. We repeated this computational experiment for all sizes up to 204 atoms. In the course of the study a total of 2 649 413 774 isomers were analyzed.The second essay concerns developing an iterative primal dual infeasible path following (PDIPF) interior point (IP) algorithm for separable convex quadratic minimum cost flow network problem. In each iteration of PDIPF algorithm, the main computational effort is solving the underlying Newton search direction system. We concentrated on finding the solution of the corresponding linear system iteratively and inexactly. We assumed that all the involved inequalities can be solved inexactly and to this purpose, we focused on different approaches for distributing the error generated by iterative linear solvers such that the convergences of the PDIPF algorithm are guaranteed. As a result, we achieved theoretical bases that open the path to further interesting practical investiga- tion

Extremal fullerene graphs with the maximum Clar number

A fullerene graph is a cubic 3-connected plane graph with (exactly 12) pentagonal faces and hexagonal faces. Let $F_n$ be a fullerene graph with $n$ vertices. A set $\mathcal H$ of mutually disjoint hexagons of $F_n$ is a sextet pattern if $F_n$ has a perfect matching which alternates on and off each hexagon in $\mathcal H$. The maximum cardinality of sextet patterns of $F_n$ is the Clar number of $F_n$. It was shown that the Clar number is no more than $\lfloor\frac {n-12} 6\rfloor$. Many fullerenes with experimental evidence attain the upper bound, for instance, $\text{C}_{60}$ and $\text{C}_{70}$. In this paper, we characterize extremal fullerene graphs whose Clar numbers equal $\frac{n-12} 6$. By the characterization, we show that there are precisely 18 fullerene graphs with 60 vertices, including $\text{C}_{60}$, achieving the maximum Clar number 8 and we construct all these extremal fullerene graphs.Comment: 35 pages, 43 figure